Gianluca Giovannetti wrote: > what are the labels wfc#1(s),wfc#2(p),wfc#3(d),wfc#4(s),wfc#5(p) > standing for? The labels stand for the order of the valence orbitals that is associate with definitions in Pseudo Potential file for each atom. > are the d states in fese.pdos_atm#1(Fe1)_wfc#3(d)? > yes, they are > inside the latter file i found: > > # E (eV) ldosup(E) ldosdw(E) pdosup(E) pdosdw(E) pdosup(E) > pdosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) pdosup(E) > pdosdw(E) > -20.000 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 > 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 > 0.000E+00 > -19.999 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 > 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 > 0.000E+00 > -19.998 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 > 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 > 0.000E+00 > -19.997 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 > 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 > 0.000E+00 > [...] > > Are the colums distribued this way > > energy total up total down z2 up z2 dn xz > up xz down yz up yz down x2-y2 up x2-y2 > down xy up xy dn ? > You can see the format of PDOS output files in: http://www.quantum-espresso.org/input-syntax/INPUT_PROJWFC.html#id689269
Good luck. Linh > > > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
